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Vernonia amygdalina Delile. is commonly found in a tropical area, it has an inotropic effect on the heart and has phytochemical constituents that are similar to digoxin such as vernonioside D and vernonioside A3. This study aimed to determine the prediction of toxicity level and value of the bond energy between digoxin, vernonioside D, and vernonioside A3 on the enzyme Na/KATPase In silico method. Prediction of ADMET was determined by using the pkCSM website, Prediction of toxicity of chemical were determined by protox II website and docking analysis in this study was carried out using the AutoDock software with PDB code 4RET and visualization using polymol. The results showed that digoxin induces CYP3A4 receptors while vernonioside D and A3 did not induce CYP3A4 receptors. Prediction of LD50 was digoxin 5 mg/kg (fatal), while vernonioside D has a prediction of LD50 was 8000 mg/kg (non-toxic) and vernonioside A3 has a prediction of LD50 was 8000 mg/kg (non-toxic). Digoxin, vernonioside D and vernonioside A3 inhibited hERG II. The binding energy value of Na/KATPase to digoxin was obtained value -12 Kcal/mol, vernonioside D was obtained a value of -9 Kcal/mol while vernonioside A3 was obtained a value of -9.4 Kcal/mol. Based on the research, it can be concluded that vernonioside D and vernonioside A3 has a lower toxicity level compared to digoxin, while the affinity of digoxin for Na/KATPase has higher compared to Vernonioside D and vernonioside A3.

In-silico TOXICITY PREDICTION OF BIOACTIVE COMPOUNDS OF Vernonia amygdalina DELILE. AND DIGOXIN